[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C21H38O7 — CID 89044685

IUPAC[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H38O7/c1-15(25-9)28-17(23)11-12-26-16(22)10-13-27-18(24)21(8,20(5,6)7)14-19(2,3)4/h15H,10-14H2,1-9H3
InChIKeyWLNKMUCDOORSPC-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.88
Rot. Bonds10

About [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 89044685) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID89044685
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCOC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H38O7/c1-15(25-9)28-17(23)11-12-26-16(22)10-13-27-18(24)21(8,20(5,6)7)14-19(2,3)4/h15H,10-14H2,1-9H3
InChIKeyWLNKMUCDOORSPC-UHFFFAOYSA-N
XLogP3.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 89044685) is [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is COC(C)OC(=O)CCOC(=O)CCOC(=O)C(C)(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is WLNKMUCDOORSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7/c1-15(25-9)28-17(23)11-12-26-16(22)10-13-27-18(24)21(8,20(5,6)7)14-19(2,3)4/h15H,10-14H2,1-9H3.
What are the key properties of [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 402.53 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1-methoxyethoxy)-3-oxopropoxy]-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89044685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).